CID 11610985

[(2r,3s,5r)-3-acetoxy-5-[5-(1,3-dioxan-2-yl)-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl acetate

Structural Information

Molecular Formula
C17H22N2O9
SMILES
CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C3OCCCO3)OC(=O)C
InChI
InChI=1S/C17H22N2O9/c1-9(20)26-8-13-12(27-10(2)21)6-14(28-13)19-7-11(15(22)18-17(19)23)16-24-4-3-5-25-16/h7,12-14,16H,3-6,8H2,1-2H3,(H,18,22,23)/t12-,13+,14+/m0/s1
InChIKey
GVUIQFAVTPEXCQ-BFHYXJOUSA-N
Compound name
[(2R,3S,5R)-3-acetyloxy-5-[5-(1,3-dioxan-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.13254 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13982 187.4
[M+Na]+ 421.12176 192.4
[M-H]- 397.12526 195.0
[M+NH4]+ 416.16636 192.0
[M+K]+ 437.09570 194.3
[M+H-H2O]+ 381.12980 178.9
[M+HCOO]- 443.13074 199.0
[M+CH3COO]- 457.14639 217.0
[M+Na-2H]- 419.10721 185.3
[M]+ 398.13199 190.5
[M]- 398.13309 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.